3-(Cyanomethyl)pyridin-1-ium-1-olate

HCID 243167CAS 6635-88-7

基本情報

標準SMILES: N#CCc1ccc[n+]([O-])c1
InChIKey: OGPFILFOKYMAKO-UHFFFAOYSA-N
分子式: C7H6N2O
平均分子量: 134.14 g/mol
単同位体質量: 134.04801282

名称と識別子

優先名称: 3-(Cyanomethyl)pyridin-1-ium-1-olate
IUPAC: 2-(1-oxidopyridin-1-ium-3-yl)acetonitrile
英語名: (1-Oxy-pyridin-3-yl)-acetonitrile
分子式: C7H6N2O
分子量: 134.14

名称と別名

3-(cyanomethyl)pyridin-1-ium-1-olateRefChem:494730800-216-26635-88-7(1-Oxy-pyridin-3-yl)-acetonitrile2-(1-oxidopyridin-1-ium-3-yl)acetonitrile(1-oxypyridin-3-yl)acetonitrileNSC52455MFCD066577743-cyanomethylpyridine-N-oxide3-Pyridineacetonitrile,1-oxideSCHEMBL2345089

名称をさらに表示

3-Pyridineacetonitrile, 1-oxide3-(CYANOMETHYL)-1-PYRIDINIUMOLATE

DTXSID40287772OGPFILFOKYMAKO-UHFFFAOYSA-N(1-oxido-3-pyridinyl)acetonitrileNSC-52455AKOS0062936227P-396SDB-073739(1-Oxo-1lambda~5~-pyridin-3-yl)acetonitrile

データベース識別子

CAS: 6635-88-7
PubChem CID: 243167
DTXSID: DTXSID40287772
EC Number: 800-216-2

物性

構造計算による物性

XLogP: -0.5
極性表面積: 49.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 149

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.